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SPECS-ZINC00331969

 MMsINC code: MMs03932617
Type: Neutral
Formula: C9H9N3
SMILES:   n1nc(N)c2c(cccc2)c1C
InChI:   InChI=1/C9H9N3/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.34297  SlogP: 1.52042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168529  Sterimol/B1: 2.09894  Sterimol/B2: 2.51203  Sterimol/B3: 3.48862
  Sterimol/B4: 5.77916  Sterimol/L: 9.46993 
 
 Surface and Volume Properties
  Accessible surface: 337.99  Positive charged surface: 185.952  Negative charged surface: 141.418  Volume: 157.625
  Hydrophobic surface: 227.022  Hydrophilic surface: 110.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.